In silico study of novel coumarin derivatives as potential agents in the pancreatic cancer treatment Jeremić, Svetlana Avdović, Edina Dolićanin, Zana Vojinović, Radiša Antonijević, Marko Marković, Zoran https://phaidrabg.bg.ac.rs/o:38561 doi:10.1080/10255842.2024.2431345 ISSN: 1025-5842 All rights reserved Abstract: Pancreatic ductal adenocarcinoma (PDAC) is one of the deadliest diseases. Here are investigated two synthesized and two hypothetical coumarin derivatives, and their capacity to be used in the PDAC targeted treatment. The inhibitory activity of these four molecules against PARP, ATM, and CHK1 proteins responsible for DNA molecule repair was examined by docking and molecular dynamic analysis. ADMET analysis was applied to determine the pharmacokinetic properties of the tested compounds. The applied theoretical approach showed that the biomedical activity of the investigated coumarins is comparable to the inhibitory activity and pharmacokinetic properties of Olaparib, already used in the PDAC treatment. Computer Methods in Biomechanics and Biomedical Engineering startpage: 1 endpage: 15 eng info:eu-repo/semantics/article application/pdf 3102965 bytes Keywords:Molecular docking; molecular dynamic; ADMET analysis; coumarins; pancreatic ductal adenocarcinoma 2024